REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1is8_1_N DATA FIRST_RESID 1 DATA SEQUENCE MPYLLISTQI RMEVGPTMVG DEHSDPELMQ QLGASKRRVL GNNFYEYYVN DATA SEQUENCE DPPRIVLDKL ECRGFRVLSM TGVGQTLVWC LHKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.357 176.300 0.095 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.663 32.600 0.105 0.000 1.302 2 P HA 0.028 nan 4.420 nan 0.000 0.224 2 P C -0.267 177.020 177.300 -0.023 0.000 1.157 2 P CA 1.133 64.174 63.100 -0.098 0.000 0.799 2 P CB 0.352 31.970 31.700 -0.136 0.000 0.809 3 Y N -0.209 120.259 120.300 0.280 0.000 2.361 3 Y HA 0.487 5.037 4.550 -0.000 0.000 0.332 3 Y C 0.368 176.383 175.900 0.193 0.000 1.101 3 Y CA -0.970 57.292 58.100 0.270 0.000 1.137 3 Y CB 1.294 39.867 38.460 0.188 0.000 1.207 3 Y HN -0.222 nan 8.280 nan 0.000 0.463 4 L N 3.497 124.917 121.223 0.329 0.000 2.409 4 L HA 0.630 4.970 4.340 -0.000 0.000 0.262 4 L C -1.642 175.303 176.870 0.125 0.000 0.992 4 L CA -0.663 54.238 54.840 0.102 0.000 0.817 4 L CB 2.064 43.997 42.059 -0.210 0.000 1.350 4 L HN 0.519 nan 8.230 nan 0.000 0.411 5 L N 5.473 126.748 121.223 0.086 0.000 2.406 5 L HA 0.671 5.011 4.340 -0.000 0.000 0.272 5 L C -0.687 176.248 176.870 0.108 0.000 0.980 5 L CA -0.537 54.371 54.840 0.112 0.000 0.831 5 L CB 1.798 43.915 42.059 0.095 0.000 1.253 5 L HN 0.585 nan 8.230 nan 0.000 0.406 6 I N 0.649 121.319 120.570 0.167 0.000 2.892 6 I HA 0.958 5.127 4.170 -0.000 0.000 0.306 6 I C -0.360 175.948 176.117 0.318 0.000 1.078 6 I CA -0.383 61.023 61.300 0.176 0.000 1.032 6 I CB 2.474 40.523 38.000 0.082 0.000 1.229 6 I HN 0.629 nan 8.210 nan 0.000 0.435 7 S N 1.794 117.668 115.700 0.290 0.000 2.615 7 S HA 0.756 5.225 4.470 -0.000 0.000 0.269 7 S C -0.792 173.981 174.600 0.289 0.000 1.161 7 S CA -0.556 57.847 58.200 0.337 0.000 0.817 7 S CB 1.852 65.159 63.200 0.179 0.000 1.131 7 S HN 1.040 nan 8.310 nan 0.000 0.467 8 T N -0.051 114.673 114.554 0.284 0.000 2.843 8 T HA 0.609 4.959 4.350 -0.000 0.000 0.302 8 T C -1.933 172.844 174.700 0.127 0.000 1.232 8 T CA -0.431 61.790 62.100 0.202 0.000 1.009 8 T CB 1.966 70.978 68.868 0.240 0.000 1.254 8 T HN 0.752 nan 8.240 nan 0.000 0.504 9 Q N 1.485 121.338 119.800 0.088 0.000 2.399 9 Q HA 0.636 4.976 4.340 -0.000 0.000 0.276 9 Q C 0.770 176.797 176.000 0.044 0.000 1.098 9 Q CA -0.837 54.998 55.803 0.053 0.000 0.827 9 Q CB 2.400 31.160 28.738 0.036 0.000 1.386 9 Q HN 0.792 nan 8.270 nan 0.000 0.443 10 I N -1.601 118.986 120.570 0.028 0.000 4.352 10 I HA -0.428 3.741 4.170 -0.000 0.000 0.074 10 I C 0.247 176.382 176.117 0.030 0.000 0.580 10 I CA 1.587 62.900 61.300 0.023 0.000 1.060 10 I CB -0.687 37.325 38.000 0.019 0.000 0.947 10 I HN 0.548 nan 8.210 nan 0.000 0.174 11 R N 0.585 121.112 120.500 0.045 0.000 2.604 11 R HA 0.490 4.830 4.340 -0.000 0.000 0.281 11 R C 0.385 176.733 176.300 0.081 0.000 1.020 11 R CA -0.331 55.801 56.100 0.053 0.000 0.899 11 R CB 1.690 32.015 30.300 0.041 0.000 1.205 11 R HN 0.425 nan 8.270 nan 0.000 0.450 12 M N 0.479 120.138 119.600 0.098 0.000 2.447 12 M HA 0.084 4.563 4.480 -0.000 0.000 0.264 12 M C 0.745 177.111 176.300 0.110 0.000 1.095 12 M CA 1.165 56.555 55.300 0.150 0.000 1.125 12 M CB 0.143 32.860 32.600 0.195 0.000 1.389 12 M HN 0.261 nan 8.290 nan 0.000 0.459 13 E N 1.432 121.677 120.200 0.074 0.000 2.494 13 E HA 0.170 4.520 4.350 -0.000 0.000 0.193 13 E C 0.279 176.902 176.600 0.039 0.000 1.074 13 E CA 0.129 56.559 56.400 0.050 0.000 0.867 13 E CB 0.065 29.789 29.700 0.040 0.000 0.924 13 E HN 0.407 nan 8.360 nan 0.000 0.502 14 V N -0.346 119.596 119.914 0.047 0.000 3.049 14 V HA 0.664 4.784 4.120 -0.000 0.000 0.309 14 V C 0.088 176.211 176.094 0.049 0.000 1.148 14 V CA -0.317 62.007 62.300 0.040 0.000 0.990 14 V CB 1.985 33.828 31.823 0.035 0.000 1.039 14 V HN 0.184 nan 8.190 nan 0.000 0.430 15 G N 3.836 112.664 108.800 0.046 0.000 2.508 15 G HA2 0.585 4.545 3.960 -0.000 0.000 0.278 15 G HA3 0.585 4.545 3.960 -0.000 0.000 0.278 15 G C -2.426 172.509 174.900 0.059 0.000 1.389 15 G CA -0.918 44.218 45.100 0.060 0.000 1.050 15 G HN 0.711 nan 8.290 nan 0.000 0.522 16 P HA 0.256 nan 4.420 nan 0.000 0.273 16 P C -0.756 176.611 177.300 0.113 0.000 1.250 16 P CA 0.060 63.225 63.100 0.109 0.000 0.793 16 P CB 0.963 32.726 31.700 0.104 0.000 1.011 17 T N 2.114 116.750 114.554 0.137 0.000 2.840 17 T HA 0.353 4.703 4.350 -0.000 0.000 0.287 17 T C 0.165 174.961 174.700 0.159 0.000 0.991 17 T CA -0.502 61.671 62.100 0.122 0.000 0.964 17 T CB 0.506 69.406 68.868 0.055 0.000 0.954 17 T HN 0.222 nan 8.240 nan 0.000 0.438 18 M N 3.837 123.537 119.600 0.166 0.000 2.188 18 M HA 0.188 4.668 4.480 -0.000 0.000 0.354 18 M C 1.224 177.615 176.300 0.152 0.000 1.342 18 M CA -0.255 55.158 55.300 0.188 0.000 1.117 18 M CB 0.496 33.201 32.600 0.174 0.000 1.670 18 M HN 0.570 nan 8.290 nan 0.000 0.466 19 V N 0.409 120.415 119.914 0.154 0.000 3.477 19 V HA 0.692 4.812 4.120 -0.000 0.000 0.297 19 V C 0.483 176.627 176.094 0.083 0.000 1.433 19 V CA 0.375 62.722 62.300 0.078 0.000 1.052 19 V CB 0.236 32.068 31.823 0.015 0.000 0.895 19 V HN 0.898 nan 8.190 nan 0.000 0.438 20 G N 0.426 109.343 108.800 0.195 0.000 2.489 20 G HA2 0.489 4.449 3.960 -0.000 0.000 0.291 20 G HA3 0.489 4.449 3.960 -0.000 0.000 0.291 20 G C -2.006 173.109 174.900 0.359 0.000 1.487 20 G CA -0.009 45.229 45.100 0.230 0.000 0.795 20 G HN 0.333 nan 8.290 nan 0.000 0.513 21 D N -1.056 119.533 120.400 0.316 0.000 2.592 21 D HA 0.273 4.913 4.640 -0.000 0.000 0.259 21 D C 0.804 177.282 176.300 0.297 0.000 1.144 21 D CA -0.546 53.618 54.000 0.273 0.000 1.080 21 D CB 2.237 43.135 40.800 0.163 0.000 1.225 21 D HN 0.494 nan 8.370 nan 0.000 0.619 22 E N -0.857 119.415 120.200 0.121 0.000 2.171 22 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 22 E C 0.536 177.096 176.600 -0.066 0.000 0.997 22 E CA 1.189 57.567 56.400 -0.036 0.000 0.810 22 E CB 0.008 29.585 29.700 -0.204 0.000 0.738 22 E HN 0.376 nan 8.360 nan 0.000 0.467 23 H N -0.098 119.086 119.070 0.189 0.000 2.550 23 H HA 0.300 4.856 4.556 -0.001 0.000 0.304 23 H C -0.225 175.172 175.328 0.116 0.000 1.086 23 H CA -0.143 55.985 56.048 0.133 0.000 1.089 23 H CB 0.268 30.089 29.762 0.098 0.000 1.528 23 H HN -0.068 nan 8.280 nan 0.000 0.539 24 S N 0.889 116.714 115.700 0.208 0.000 2.632 24 S HA -0.006 4.464 4.470 -0.000 0.000 0.271 24 S C 0.435 175.019 174.600 -0.026 0.000 1.260 24 S CA -0.682 57.556 58.200 0.064 0.000 1.010 24 S CB 1.513 64.690 63.200 -0.037 0.000 0.965 24 S HN 0.375 nan 8.310 nan 0.000 0.534 25 D N 1.777 122.146 120.400 -0.051 0.000 2.389 25 D HA 0.074 4.714 4.640 -0.000 0.000 0.263 25 D C -1.692 174.523 176.300 -0.142 0.000 1.255 25 D CA -1.514 52.455 54.000 -0.053 0.000 0.914 25 D CB 0.978 41.770 40.800 -0.014 0.000 1.116 25 D HN 0.079 nan 8.370 nan 0.000 0.502 26 P HA -0.146 nan 4.420 nan 0.000 0.216 26 P C 0.932 178.169 177.300 -0.106 0.000 1.150 26 P CA 1.190 64.222 63.100 -0.113 0.000 0.843 26 P CB 0.329 32.016 31.700 -0.022 0.000 0.787 27 E N -0.766 119.395 120.200 -0.065 0.000 2.031 27 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 27 E C 1.943 178.505 176.600 -0.063 0.000 0.994 27 E CA 0.860 57.231 56.400 -0.048 0.000 0.800 27 E CB -0.889 28.797 29.700 -0.023 0.000 0.752 27 E HN 0.097 nan 8.360 nan 0.000 0.447 28 L N 1.014 122.197 121.223 -0.066 0.000 2.042 28 L HA -0.208 4.131 4.340 -0.000 0.000 0.210 28 L C 2.184 178.975 176.870 -0.132 0.000 1.076 28 L CA 1.734 56.532 54.840 -0.069 0.000 0.749 28 L CB -0.364 41.664 42.059 -0.051 0.000 0.893 28 L HN 0.142 nan 8.230 nan 0.000 0.432 29 M N -1.020 118.445 119.600 -0.225 0.000 2.108 29 M HA -0.245 4.235 4.480 -0.000 0.000 0.261 29 M C 2.300 178.505 176.300 -0.160 0.000 1.066 29 M CA 1.712 56.832 55.300 -0.301 0.000 1.107 29 M CB -1.355 30.831 32.600 -0.690 0.000 1.356 29 M HN 0.511 nan 8.290 nan 0.000 0.406 30 Q N 0.227 119.956 119.800 -0.118 0.000 2.079 30 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 30 Q C 2.006 177.974 176.000 -0.053 0.000 0.974 30 Q CA 1.404 57.170 55.803 -0.063 0.000 0.840 30 Q CB 0.038 28.750 28.738 -0.043 0.000 0.898 30 Q HN 0.577 nan 8.270 nan 0.000 0.430 31 Q N -0.068 119.700 119.800 -0.053 0.000 2.181 31 Q HA -0.145 4.195 4.340 -0.000 0.000 0.205 31 Q C 1.981 177.955 176.000 -0.045 0.000 0.980 31 Q CA 1.119 56.898 55.803 -0.039 0.000 0.862 31 Q CB 0.017 28.738 28.738 -0.027 0.000 0.905 31 Q HN 0.426 nan 8.270 nan 0.000 0.429 32 L N -1.174 120.012 121.223 -0.063 0.000 2.418 32 L HA 0.099 4.438 4.340 -0.000 0.000 0.218 32 L C 1.151 177.986 176.870 -0.058 0.000 1.125 32 L CA 0.449 55.251 54.840 -0.064 0.000 0.835 32 L CB -0.060 41.949 42.059 -0.083 0.000 0.953 32 L HN 0.419 nan 8.230 nan 0.000 0.454 33 G N 0.535 109.301 108.800 -0.057 0.000 2.160 33 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.244 33 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.244 33 G C 0.331 175.184 174.900 -0.078 0.000 1.022 33 G CA 0.069 45.136 45.100 -0.056 0.000 0.741 33 G HN 0.489 nan 8.290 nan 0.000 0.508 34 A N -0.284 122.492 122.820 -0.073 0.000 2.386 34 A HA 0.783 5.103 4.320 -0.000 0.000 0.248 34 A C 0.804 178.338 177.584 -0.084 0.000 1.082 34 A CA 0.872 52.858 52.037 -0.086 0.000 0.789 34 A CB 0.644 19.648 19.000 0.007 0.000 1.025 34 A HN 1.063 nan 8.150 nan 0.000 0.490 35 S N 0.230 115.740 115.700 -0.316 0.000 2.638 35 S HA 0.560 5.030 4.470 -0.000 0.000 0.298 35 S C -0.110 174.388 174.600 -0.169 0.000 1.111 35 S CA -0.715 57.308 58.200 -0.296 0.000 1.027 35 S CB 1.455 64.322 63.200 -0.556 0.000 1.064 35 S HN 0.721 nan 8.310 nan 0.000 0.525 36 K N 0.989 121.330 120.400 -0.098 0.000 2.208 36 K HA 0.690 5.010 4.320 -0.000 0.000 0.247 36 K C -0.662 175.952 176.600 0.024 0.000 0.953 36 K CA -0.794 55.362 56.287 -0.217 0.000 0.837 36 K CB 1.007 33.252 32.500 -0.425 0.000 1.131 36 K HN 0.837 nan 8.250 nan 0.000 0.431 37 R N 1.133 121.675 120.500 0.070 0.000 2.828 37 R HA 0.282 4.621 4.340 -0.000 0.000 0.280 37 R C -1.934 174.319 176.300 -0.078 0.000 1.020 37 R CA -1.118 55.030 56.100 0.080 0.000 0.855 37 R CB 0.903 31.261 30.300 0.097 0.000 1.278 37 R HN 0.588 nan 8.270 nan 0.000 0.495 38 R N 2.289 122.629 120.500 -0.268 0.000 2.468 38 R HA 0.333 4.673 4.340 -0.000 0.000 0.302 38 R C -1.084 174.978 176.300 -0.397 0.000 1.041 38 R CA -0.638 55.126 56.100 -0.559 0.000 0.899 38 R CB 1.956 31.651 30.300 -1.009 0.000 1.167 38 R HN 0.461 nan 8.270 nan 0.000 0.483 39 V N 5.476 125.158 119.914 -0.388 0.000 2.617 39 V HA -0.035 4.085 4.120 -0.000 0.000 0.304 39 V C 1.235 177.170 176.094 -0.265 0.000 1.040 39 V CA 0.016 62.147 62.300 -0.282 0.000 1.149 39 V CB 0.701 32.369 31.823 -0.258 0.000 0.914 39 V HN 0.745 nan 8.190 nan 0.000 0.487 40 L N 4.795 125.908 121.223 -0.183 0.000 2.578 40 L HA 0.230 4.570 4.340 -0.000 0.000 0.279 40 L C 1.394 178.181 176.870 -0.138 0.000 1.227 40 L CA 1.503 56.255 54.840 -0.147 0.000 0.900 40 L CB 0.071 42.069 42.059 -0.102 0.000 1.144 40 L HN 1.070 nan 8.230 nan 0.000 0.496 41 G N 3.061 111.785 108.800 -0.127 0.000 2.268 41 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.240 41 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.240 41 G C 0.327 175.163 174.900 -0.107 0.000 1.010 41 G CA 0.195 45.238 45.100 -0.095 0.000 0.618 41 G HN 0.681 nan 8.290 nan 0.000 0.516 42 N N 0.808 119.388 118.700 -0.200 0.000 2.524 42 N HA 0.414 5.154 4.740 -0.000 0.000 0.283 42 N C 0.527 175.880 175.510 -0.262 0.000 1.142 42 N CA 0.146 53.039 53.050 -0.262 0.000 0.984 42 N CB 0.325 38.426 38.487 -0.643 0.000 1.155 42 N HN 0.611 nan 8.380 nan 0.000 0.467 43 N N 1.478 120.153 118.700 -0.041 0.000 2.455 43 N HA 0.145 4.885 4.740 -0.000 0.000 0.258 43 N C -1.217 174.376 175.510 0.139 0.000 1.158 43 N CA -0.430 52.636 53.050 0.027 0.000 0.893 43 N CB -0.102 38.448 38.487 0.106 0.000 1.173 43 N HN 0.356 nan 8.380 nan 0.000 0.503 44 F N -3.316 116.552 119.950 -0.138 0.000 2.703 44 F HA 0.490 5.016 4.527 -0.001 0.000 0.308 44 F C -1.658 174.025 175.800 -0.195 0.000 1.126 44 F CA -1.707 56.237 58.000 -0.093 0.000 0.959 44 F CB 0.662 39.646 39.000 -0.027 0.000 1.297 44 F HN -0.269 nan 8.300 nan 0.000 0.441 45 Y N 1.058 121.363 120.300 0.009 0.000 2.403 45 Y HA 0.563 5.112 4.550 -0.000 0.000 0.323 45 Y C 0.045 175.958 175.900 0.022 0.000 1.226 45 Y CA -0.388 57.648 58.100 -0.105 0.000 1.235 45 Y CB 1.498 39.867 38.460 -0.152 0.000 1.248 45 Y HN 0.715 nan 8.280 nan 0.000 0.489 46 E N 0.515 120.769 120.200 0.090 0.000 2.356 46 E HA 0.386 4.735 4.350 -0.000 0.000 0.275 46 E C -2.221 174.411 176.600 0.054 0.000 0.904 46 E CA -0.989 55.500 56.400 0.148 0.000 0.757 46 E CB 1.605 31.432 29.700 0.211 0.000 1.232 46 E HN 0.551 nan 8.360 nan 0.000 0.442 47 Y N 1.634 122.048 120.300 0.191 0.000 2.331 47 Y HA 0.364 4.914 4.550 -0.000 0.000 0.338 47 Y C -0.524 175.483 175.900 0.177 0.000 0.992 47 Y CA -0.530 57.649 58.100 0.131 0.000 1.121 47 Y CB 1.193 39.684 38.460 0.051 0.000 1.184 47 Y HN 0.539 nan 8.280 nan 0.000 0.469 48 Y N 0.224 120.626 120.300 0.169 0.000 2.634 48 Y HA 0.920 5.470 4.550 -0.000 0.000 0.340 48 Y C -1.814 174.137 175.900 0.083 0.000 1.058 48 Y CA -1.573 56.592 58.100 0.107 0.000 1.081 48 Y CB 1.154 39.656 38.460 0.070 0.000 1.295 48 Y HN 0.297 nan 8.280 nan 0.000 0.487 49 V N 1.422 121.433 119.914 0.163 0.000 2.971 49 V HA 0.257 4.377 4.120 -0.000 0.000 0.309 49 V C -0.460 175.728 176.094 0.157 0.000 1.130 49 V CA -0.970 61.355 62.300 0.043 0.000 0.964 49 V CB 2.338 34.166 31.823 0.009 0.000 1.029 49 V HN 0.948 nan 8.190 nan 0.000 0.427 50 N N 1.267 120.031 118.700 0.106 0.000 2.398 50 N HA 0.056 4.796 4.740 -0.000 0.000 0.188 50 N C 0.119 175.665 175.510 0.061 0.000 1.122 50 N CA 0.169 53.286 53.050 0.113 0.000 0.866 50 N CB 0.238 38.783 38.487 0.098 0.000 0.970 50 N HN 0.657 nan 8.380 nan 0.000 0.462 51 D N 1.584 122.005 120.400 0.034 0.000 2.357 51 D HA 0.187 4.827 4.640 -0.000 0.000 0.242 51 D C -2.218 174.086 176.300 0.006 0.000 1.153 51 D CA -1.059 52.947 54.000 0.009 0.000 0.918 51 D CB 0.653 41.444 40.800 -0.015 0.000 1.181 51 D HN 0.016 nan 8.370 nan 0.000 0.435 52 P HA 0.109 nan 4.420 nan 0.000 0.277 52 P C -1.754 175.506 177.300 -0.067 0.000 1.240 52 P CA -1.096 61.997 63.100 -0.011 0.000 0.798 52 P CB 0.352 32.048 31.700 -0.006 0.000 0.979 53 P HA -0.197 nan 4.420 nan 0.000 0.217 53 P C 1.494 178.579 177.300 -0.358 0.000 1.148 53 P CA 1.579 64.496 63.100 -0.304 0.000 0.828 53 P CB 0.190 31.606 31.700 -0.473 0.000 0.783 54 R N -0.425 119.943 120.500 -0.220 0.000 2.094 54 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 54 R C 2.398 178.608 176.300 -0.150 0.000 1.137 54 R CA 1.537 57.532 56.100 -0.175 0.000 0.943 54 R CB -0.619 29.634 30.300 -0.078 0.000 0.850 54 R HN 0.080 nan 8.270 nan 0.000 0.433 55 I N 0.592 121.097 120.570 -0.108 0.000 2.118 55 I HA -0.257 3.912 4.170 -0.000 0.000 0.241 55 I C 2.437 178.492 176.117 -0.103 0.000 1.070 55 I CA 1.330 62.580 61.300 -0.083 0.000 1.327 55 I CB -1.134 36.832 38.000 -0.057 0.000 1.034 55 I HN 0.066 nan 8.210 nan 0.000 0.405 56 V N 0.891 120.724 119.914 -0.134 0.000 2.407 56 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 56 V C 2.602 178.593 176.094 -0.171 0.000 1.055 56 V CA 1.324 63.538 62.300 -0.144 0.000 1.049 56 V CB -0.568 31.160 31.823 -0.158 0.000 0.662 56 V HN 0.344 nan 8.190 nan 0.000 0.455 57 L N -0.376 120.709 121.223 -0.231 0.000 2.056 57 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 57 L C 2.418 179.223 176.870 -0.109 0.000 1.078 57 L CA 1.543 56.253 54.840 -0.216 0.000 0.749 57 L CB -0.708 41.168 42.059 -0.304 0.000 0.901 57 L HN 0.328 nan 8.230 nan 0.000 0.433 58 D N 0.307 120.652 120.400 -0.092 0.000 2.097 58 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 58 D C 2.198 178.479 176.300 -0.032 0.000 0.989 58 D CA 1.187 55.157 54.000 -0.049 0.000 0.827 58 D CB -0.048 40.726 40.800 -0.044 0.000 0.966 58 D HN 0.233 nan 8.370 nan 0.000 0.456 59 K N -0.007 120.367 120.400 -0.043 0.000 2.063 59 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 59 K C 2.006 178.606 176.600 -0.000 0.000 1.048 59 K CA 0.524 56.795 56.287 -0.027 0.000 0.928 59 K CB -0.135 32.339 32.500 -0.042 0.000 0.713 59 K HN 0.042 nan 8.250 nan 0.000 0.442 60 L N 1.511 122.724 121.223 -0.016 0.000 2.131 60 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 60 L C 2.329 179.302 176.870 0.171 0.000 1.092 60 L CA 1.630 56.498 54.840 0.047 0.000 0.759 60 L CB -0.621 41.390 42.059 -0.080 0.000 0.903 60 L HN 0.230 nan 8.230 nan 0.000 0.435 61 E N -1.280 118.969 120.200 0.081 0.000 2.077 61 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 61 E C 2.335 178.966 176.600 0.052 0.000 0.989 61 E CA 1.700 58.144 56.400 0.072 0.000 0.800 61 E CB -0.158 29.559 29.700 0.030 0.000 0.746 61 E HN 0.518 nan 8.360 nan 0.000 0.452 62 C N 0.655 119.978 119.300 0.038 0.000 2.411 62 C HA -0.033 4.427 4.460 -0.000 0.000 0.279 62 C C 2.246 177.250 174.990 0.024 0.000 1.288 62 C CA 0.729 59.759 59.018 0.020 0.000 1.764 62 C CB -1.059 26.688 27.740 0.011 0.000 1.974 62 C HN 0.337 nan 8.230 nan 0.000 0.498 63 R N 0.409 120.957 120.500 0.079 0.000 2.335 63 R HA 0.269 4.609 4.340 -0.000 0.000 0.223 63 R C 1.467 177.727 176.300 -0.067 0.000 0.940 63 R CA 0.668 56.814 56.100 0.076 0.000 1.086 63 R CB -0.570 29.864 30.300 0.224 0.000 1.073 63 R HN 0.563 nan 8.270 nan 0.000 0.504 64 G N -0.866 107.883 108.800 -0.084 0.000 2.141 64 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.231 64 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.231 64 G C -0.132 174.548 174.900 -0.365 0.000 0.984 64 G CA -0.451 44.503 45.100 -0.243 0.000 0.660 64 G HN 0.228 nan 8.290 nan 0.000 0.525 65 F N 0.127 120.038 119.950 -0.066 0.000 2.399 65 F HA 0.789 5.316 4.527 -0.000 0.000 0.328 65 F C 0.849 176.634 175.800 -0.024 0.000 1.084 65 F CA -0.762 57.203 58.000 -0.059 0.000 1.053 65 F CB 1.430 40.407 39.000 -0.038 0.000 1.209 65 F HN 0.093 nan 8.300 nan 0.000 0.502 66 R N 1.142 121.759 120.500 0.195 0.000 2.686 66 R HA 0.621 4.961 4.340 -0.000 0.000 0.283 66 R C -1.795 174.619 176.300 0.190 0.000 0.978 66 R CA -0.775 55.414 56.100 0.148 0.000 0.897 66 R CB 1.927 32.288 30.300 0.101 0.000 1.192 66 R HN 0.531 nan 8.270 nan 0.000 0.457 67 V N 6.429 126.443 119.914 0.167 0.000 2.479 67 V HA 0.032 4.152 4.120 -0.000 0.000 0.281 67 V C 1.254 177.463 176.094 0.192 0.000 1.031 67 V CA 0.380 62.804 62.300 0.207 0.000 1.038 67 V CB 1.082 33.042 31.823 0.229 0.000 0.981 67 V HN 0.797 nan 8.190 nan 0.000 0.478 68 L N 3.393 124.741 121.223 0.209 0.000 2.316 68 L HA 0.251 4.591 4.340 -0.000 0.000 0.207 68 L C 0.971 177.918 176.870 0.129 0.000 1.070 68 L CA 0.765 55.706 54.840 0.168 0.000 0.820 68 L CB 0.416 42.594 42.059 0.198 0.000 0.992 68 L HN 0.676 nan 8.230 nan 0.000 0.466 69 S N -0.450 115.331 115.700 0.136 0.000 2.537 69 S HA 0.534 5.004 4.470 -0.000 0.000 0.271 69 S C -1.281 173.342 174.600 0.038 0.000 1.148 69 S CA -0.584 57.659 58.200 0.072 0.000 0.868 69 S CB 1.799 65.021 63.200 0.038 0.000 1.115 69 S HN 0.096 nan 8.310 nan 0.000 0.461 70 M N 3.699 123.262 119.600 -0.062 0.000 2.327 70 M HA 0.632 5.112 4.480 -0.000 0.000 0.298 70 M C -1.313 174.828 176.300 -0.265 0.000 1.065 70 M CA -0.072 55.054 55.300 -0.290 0.000 0.916 70 M CB 1.968 34.332 32.600 -0.393 0.000 1.630 70 M HN 0.694 nan 8.290 nan 0.000 0.442 71 T N 2.462 116.825 114.554 -0.319 0.000 2.868 71 T HA 0.772 5.122 4.350 -0.000 0.000 0.306 71 T C -0.834 173.725 174.700 -0.235 0.000 1.224 71 T CA -0.381 61.588 62.100 -0.218 0.000 1.012 71 T CB 1.806 70.593 68.868 -0.134 0.000 1.221 71 T HN 0.901 nan 8.240 nan 0.000 0.499 72 G N 0.580 109.281 108.800 -0.166 0.000 2.389 72 G HA2 0.657 4.617 3.960 -0.000 0.000 0.328 72 G HA3 0.657 4.617 3.960 -0.000 0.000 0.328 72 G C -1.249 173.595 174.900 -0.094 0.000 1.133 72 G CA -0.516 44.502 45.100 -0.137 0.000 0.891 72 G HN 0.925 nan 8.290 nan 0.000 0.485 73 V N 2.374 122.242 119.914 -0.076 0.000 2.624 73 V HA 0.657 4.776 4.120 -0.000 0.000 0.294 73 V C 0.670 176.741 176.094 -0.040 0.000 1.077 73 V CA 1.200 63.468 62.300 -0.054 0.000 0.905 73 V CB 0.854 32.646 31.823 -0.052 0.000 1.025 73 V HN 2.387 nan 8.190 nan 0.000 0.440 74 G N 6.206 114.987 108.800 -0.032 0.000 2.556 74 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.283 74 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.283 74 G C 0.265 175.152 174.900 -0.022 0.000 1.177 74 G CA 0.651 45.737 45.100 -0.022 0.000 0.978 74 G HN 0.963 nan 8.290 nan 0.000 0.554 75 Q N 1.354 121.145 119.800 -0.015 0.000 2.189 75 Q HA 0.290 4.630 4.340 -0.000 0.000 0.221 75 Q C 0.177 176.172 176.000 -0.008 0.000 0.848 75 Q CA 0.501 56.297 55.803 -0.011 0.000 1.007 75 Q CB 0.608 29.344 28.738 -0.003 0.000 1.116 75 Q HN 0.516 nan 8.270 nan 0.000 0.481 76 T N 1.231 115.775 114.554 -0.018 0.000 2.779 76 T HA 0.397 4.747 4.350 -0.000 0.000 0.280 76 T C -0.682 173.980 174.700 -0.062 0.000 0.987 76 T CA -0.478 61.613 62.100 -0.015 0.000 0.966 76 T CB 1.309 70.175 68.868 -0.004 0.000 0.933 76 T HN 0.016 nan 8.240 nan 0.000 0.442 77 L N 5.488 126.665 121.223 -0.076 0.000 2.272 77 L HA 0.651 4.991 4.340 -0.000 0.000 0.289 77 L C -0.843 175.840 176.870 -0.312 0.000 1.032 77 L CA -0.408 54.279 54.840 -0.255 0.000 0.810 77 L CB 0.841 42.735 42.059 -0.276 0.000 1.205 77 L HN 0.435 nan 8.230 nan 0.000 0.422 78 V N 4.620 124.299 119.914 -0.392 0.000 2.667 78 V HA 0.524 4.644 4.120 -0.000 0.000 0.308 78 V C -0.785 175.106 176.094 -0.339 0.000 1.048 78 V CA -0.710 61.467 62.300 -0.204 0.000 0.928 78 V CB 2.040 33.815 31.823 -0.081 0.000 1.004 78 V HN 0.673 nan 8.190 nan 0.000 0.444 79 W N 2.147 123.462 121.300 0.024 0.000 2.656 79 W HA 0.470 5.130 4.660 -0.000 0.000 0.327 79 W C -0.678 175.868 176.519 0.045 0.000 1.041 79 W CA -0.712 56.653 57.345 0.033 0.000 1.229 79 W CB 1.942 31.419 29.460 0.029 0.000 1.397 79 W HN 0.589 nan 8.180 nan 0.000 0.479 80 C N 6.186 125.643 119.300 0.260 0.000 2.271 80 C HA 0.715 5.175 4.460 -0.000 0.000 0.323 80 C C -0.311 174.851 174.990 0.286 0.000 1.245 80 C CA -0.229 58.925 59.018 0.227 0.000 1.548 80 C CB -1.215 26.616 27.740 0.151 0.000 2.214 80 C HN 0.495 nan 8.230 nan 0.000 0.477 81 L N 5.154 126.552 121.223 0.293 0.000 2.334 81 L HA 0.637 4.977 4.340 -0.000 0.000 0.270 81 L C -0.117 177.008 176.870 0.425 0.000 1.018 81 L CA -0.260 54.767 54.840 0.311 0.000 0.811 81 L CB 1.242 43.423 42.059 0.204 0.000 1.271 81 L HN 0.715 nan 8.230 nan 0.000 0.443 82 H N 0.450 119.661 119.070 0.235 0.000 2.679 82 H HA 0.468 5.024 4.556 -0.000 0.000 0.360 82 H C -0.365 174.959 175.328 -0.006 0.000 1.105 82 H CA -0.665 55.391 56.048 0.014 0.000 1.196 82 H CB 1.897 31.578 29.762 -0.135 0.000 1.636 82 H HN 0.604 nan 8.280 nan 0.000 0.531 83 K N 2.326 122.280 120.400 -0.744 0.000 3.623 83 K HA 0.352 4.672 4.320 -0.000 0.000 0.187 83 K C -0.536 175.530 176.600 -0.890 0.000 1.136 83 K CA 0.018 55.774 56.287 -0.885 0.000 1.555 83 K CB 0.464 32.284 32.500 -1.134 0.000 2.144 83 K HN 0.562 nan 8.250 nan 0.000 0.483 84 E N 0.000 119.771 120.200 -0.715 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.135 56.400 -0.442 0.000 0.976 84 E CB 0.000 29.526 29.700 -0.290 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440